data_Te2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   23.01
_cell_angle_alpha   89.85
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Au
_chemical_formula_sum   'Te2 Au1'
_cell_volume   318.57
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Te  Te1  1  0.33  0.67  1.0  1.0
  Te  Te2  1  0.67  0.33  0.13  1.0
  Au  Au0  1  0.0  0.0  0.07  1.0

Te Te Au 0 2 o o + 0 2 o + + 0 2 + + + 1 2 o o o 1 2 + o o 1 2 + + o 
data_Te2Au
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   23.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   Te2Au
_chemical_formula_sum   'Te2 Au1'
_cell_volume   318.59
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, x-y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Te  Te0  2  0.33  0.67  0.93  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0

Te Te Au